N-methyl-2-(2-methylphenyl)-2-oxoacetamide

• ChemBase ID: 60209
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C(=O)(C(=O)NC)c1c(C)cccc1
• Canonical SMILES: CNC(=O)C(=O)c1ccccc1C
• InChI: InChI=1S/C10H11NO2/c1-7-5-3-4-6-8(7)9(12)10(13)11-2/h3-6H,1-2H3,(H,11,13)
• InChIKey: PDIOZMUESCNCTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(2-methylphenyl)-2-oxoacetamide
• IUPAC Traditional name: N-methyl-2-(2-methylphenyl)-2-oxoacetamide
• Synonyms: N-Methyl-2-(2-methylphenyl)-2-oxoacetamide

Database IDs

• MDL Number: MFCD19103303
• PubChem SID: 162025950
• PubChem CID: 15239356

CALCULATED PROPERTIES

• Acid pKa: 13.893538
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4206424
• LogD (pH = 7.4): 1.4206423
• Log P: 1.4206424
• Molar Refractivity: 50.0158 cm^3
• Polarizability: 18.874243 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false